ChemFOnt: Showing chemical card for L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid (CFc000015513)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:42 UTC

Chemfont ID

CFc000015513

Molecule Identification

Common Name

L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid

Definition

L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid is found in fruits. L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid is isolated from seeds of Blighia sapida (akee apple

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-trans-a-Amino-2-carboxycyclopropaneacetate	Generator
L-trans-a-Amino-2-carboxycyclopropaneacetic acid	Generator
L-trans-alpha-Amino-2-carboxycyclopropaneacetate	Generator
L-trans-Α-amino-2-carboxycyclopropaneacetate	Generator
L-trans-Α-amino-2-carboxycyclopropaneacetic acid	Generator
L-CCG-I	HMDB, MeSH
L-CCG-II	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1R-(1alpha(s*),2alpha))-isomer	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1R-(1alpha(s*),2beta))-isomer	MeSH, HMDB
3,4-Cyclopropylglutamate	MeSH, HMDB
L-2-(Carboxypropyl)glycine	MeSH, HMDB
alpha-(Carboxycyclopropyl)glycine	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1S-(1alpha(r*),2alpha))-isomer	MeSH, HMDB
(alpha-Carboxycyclopropyl)glycine, (1S-(1alpha(r*),2beta))-isomer	MeSH, HMDB
2-(Carboxycyclopropyl)glycine	MeSH, HMDB
L-CCG III	MeSH, HMDB
2-[Amino(carboxy)methyl]cyclopropane-1-carboxylate	Generator
CCPG	MeSH

Chemical Formula

C₆H₉NO₄

Average Molecular Weight

159.14

Monoisotopic Molecular Weight

159.053157781

IUPAC Name

2-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid

Traditional Name

2-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid

CAS Registry Number

117857-93-9

SMILES

NC(C1CC1C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)

InChI Key

GZOVEPYOCJWRFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034442)
Cytoplasm (HMDB: HMDB0034442)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034442)

Source

Exogenous

Exogenous (HMDB: HMDB0034442)

Food

Food (HMDB: HMDB0034442)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034442)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034442)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	82.8 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-3.2	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.93 m³·mol⁻¹	ChemAxon
Polarizability	14.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034442

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012849

KNApSAcK ID

C00054453

Chemspider ID

1233

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1271

PDB ID

Not Available

ChEBI ID

173420

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid (CFc000015513)

MOL for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

3D MOL for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

3D SDF for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

3D-SDF for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

PDB for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

3D PDB for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

SMILES for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

INCHI for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

Structure for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)

3D Structure for CFc000015513 (L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid)